[(3S,5S,8R,9S,10R,13R,14S,17R)-13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl ethanoate

Systemtic Name: [(3S,5S,8R,9S,10R,13R,14S,17R)-13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl ethanoate Openeye Name: [(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate CAS Name: acetic acid [(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl ester IUPAC Name: [(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate Traditional Name: acetic acid [(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl ester Formula: C25H36O7 MolecularWeight: 448.54914

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

Isomeric SMILES

CC(=O)OC[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

InChI

InChI=1S/C25H36O7/c1-15(26)32-14-23-8-3-17(27)12-24(23,29)9-5-20-19(23)4-7-22(2)18(6-10-25(20,22)30)16-11-21(28)31-13-16/h11,17-20,27,29-30H,3-10,12-14H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1